ChemSpider 2D Image | MFCD00483255 | C21H15N3O

MFCD00483255

  • Molecular FormulaC21H15N3O
  • Average mass325.363 Da
  • Monoisotopic mass325.121521 Da
  • ChemSpider ID11350990

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenol [ACD/IUPAC Name]
2-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenol [German] [ACD/IUPAC Name]
2-(4,6-Diphényl-1,3,5-triazin-2-yl)phénol [French] [ACD/IUPAC Name]
3202-86-6 [RN]
MFCD00483255
o-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenol
O-(4,6-DIPHENYL-S-TRIAZIN-2-YL)PHENOL
Phenol, 2-(4,6-diphenyl-1,3,5-triazin-2-yl)- [ACD/Index Name]
2,4-diphenyl-6-(2'-hydroxyphenyl)-s-triazine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 579.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 304.1±30.7 °C
Index of Refraction: 1.651
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2038.41
ACD/KOC (pH 5.5): 8106.85
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1035.65
ACD/KOC (pH 7.4): 4118.83
Polar Surface Area: 59 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 263.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-012  (Modified Grain method)
    Subcooled liquid VP: 4.56E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  22.68
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021547 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-014  atm-m3/mole
   Group Method:   4.66E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.738E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -11.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9742
   Biowin2 (Non-Linear Model)     :   0.0557
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3347  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0403
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0611
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.08E-008 Pa (4.56E-010 mm Hg)
  Log Koa (Koawin est  ): 15.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.3 
       Octanol/air (Koa) model:  528 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7783 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.609E+006
      Log Koc:  6.417 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.833 (BCF = 68.04)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.856E+010  hours   (7.734E+008 days)
    Half-Life from Model Lake : 2.025E+011  hours   (8.437E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00122         8.34         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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